xtc

Documentation

Index

• Constants
• type Error
  • func (err Error) Critical() bool
  • func (E Error) Decorate(deco string) []string
  • func (err Error) Error() string
  • func (err Error) FileName() string
  • func (err Error) Format() string
• type XTCObj
  • func New(filename string) (*XTCObj, error)
  • func (X *XTCObj) Len() int
  • func (X *XTCObj) Next(output *v3.Matrix) error
  • func (X *XTCObj) NextConc(frames []*v3.Matrix) ([]chan *v3.Matrix, error)
  • func (X *XTCObj) Readable() bool

Constants

const (
	TrajUnIni    = "Traj object uninitialized to read"
	ReadError    = "Error reading frame"
	UnableToOpen = "Unable to open file"
	EOF          = "EOF"
)

Types

type Error

type Error struct {
	// contains filtered or unexported fields
}

func (Error) Critical

func (err Error) Critical() bool

func (Error) Decorate

func (E Error) Decorate(deco string) []string

func (Error) Error

func (err Error) Error() string

func (Error) FileName

func (err Error) FileName() string

func (Error) Format

func (err Error) Format() string

type XTCObj

type XTCObj struct {
	// contains filtered or unexported fields
}

Container for an GROMACS XTC binary trajectory file.

func New

func New(filename string) (*XTCObj, error)

func (*XTCObj) Len

func (X *XTCObj) Len() int

Natoms returns the number of atoms per frame in the XTCObj. XTCObj must be initialized. 0 means an uninitialized object.

func (*XTCObj) Next

func (X *XTCObj) Next(output *v3.Matrix) error

Next Reads the next frame in a XTCObj that has been initialized for read With initread. If keep is true, returns a pointer to matrix.DenseMatrix With the coordinates read, otherwiser, it discards the coordinates and returns nil.

func (*XTCObj) NextConc

func (X *XTCObj) NextConc(frames []*v3.Matrix) ([]chan *v3.Matrix, error)

NextConc takes a slice of bools and reads as many frames as elements the list has form the trajectory. The frames are discarted if the corresponding elemetn of the slice * is false. The function returns a slice of channels through each of each of which * a *matrix.DenseMatrix will be transmited

func (*XTCObj) Readable

func (X *XTCObj) Readable() bool

Returns true if the object is ready to be read from false otherwise. IT doesnt guarantee that there is something to read.